J. Appl. Cryst. (2013). 46, 656-662 [ doi:10.1107/S0021889813006225 ]
Abstract: The benefits of combining experimental and computational methods have been demonstrated by a study of the dynamics and solid-state structure of -benzophenone. Dispersion-corrected and -uncorrected density functional theory molecular dynamics simulations were used to obtain displacement parameters, with the dispersion-corrected simulations showing good agreement with the experimental neutron and X-ray diffraction values. At 70 K, quantum-nuclear effects resulted in poor values for the hydrogen atoms, but the heavy-atom values still show excellent agreement, suggesting that molecular dynamics simulations can be a useful tool for determining displacement parameters where experimental data are poor or limited.
Keywords: density functional theory; molecular dynamics simulations; -benzophenone; parameter prediction.
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